Gaussian 09 GINC-KIMIK2023 CBGUSER 000292374 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.13719999999995 0 1 AuxInfo=1/0/N:10,9,13,14,11,12,8,5,15,6,7,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:28O1NNNC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s3;s2;s1s2;s5s7;s3;s5;s6;s6;s11;s12;s4s13s14;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12304.inp" -scrdir="/scratch/" chk=000292374.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292374 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 4 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 7 3 6 7 5 9 15 27 28 8 10 11 12 8 16 17 18 19 20 21 22 13 23 14 24 15 25 15 26 1.2058 1.4404 1.4447 1.4741 1.4457 1.4898 1.4202 1.0105 1.0108 1.3632 1.4769 1.4108 1.4038 1.4654 1.0735 1.1017 1.1065 1.1021 1.1022 1.1016 1.1026 1.3894 1.094 1.3937 1.0902 1.4129 1.0877 1.4096 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 6 2 2 5 15 15 27 3 3 8 2 2 11 1 1 2 5 5 7 3 3 3 17 17 18 5 5 5 20 20 21 6 6 13 6 6 14 11 11 15 12 12 15 4 4 13 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 7 5 9 9 27 28 28 8 10 10 11 12 12 2 8 8 7 16 16 17 18 19 18 19 19 20 21 22 21 22 22 13 23 23 14 24 24 15 25 25 15 26 26 13 14 14 116.9785 108.3015 121.5587 105.3859 112.5648 117.3012 115.6287 115.5826 111.3645 110.4935 120.2587 129.1129 116.4717 123.1393 120.3776 122.0288 133.3296 104.5547 109.4801 128.8322 121.6783 108.5226 109.5484 113.8337 107.921 109.5104 107.3497 112.0586 111.8029 111.414 107.4719 106.8821 106.9123 119.7997 119.7569 120.431 119.8731 120.4778 119.646 120.0154 119.6749 120.3076 119.9782 119.6796 120.3418 119.915 120.0225 119.9395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 6 6 7 7 3 3 7 7 3 3 6 6 2 2 9 9 2 2 2 5 5 5 27 27 28 28 3 3 10 10 3 3 3 8 8 8 2 2 12 12 2 2 11 11 1 1 2 2 6 6 23 23 6 6 24 24 11 11 25 25 12 12 26 26 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 3 6 6 6 6 7 7 7 7 5 5 5 5 9 9 9 9 9 9 15 15 15 15 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 9 5 9 11 12 11 12 1 8 1 8 8 10 8 10 17 18 19 17 18 19 13 14 13 14 7 16 7 16 20 21 22 20 21 22 13 23 13 23 14 24 14 24 5 16 5 16 15 25 15 25 15 26 15 26 4 14 4 14 4 13 4 13 155.4283 -75.5582 13.528 142.5415 165.0658 -13.7083 -58.3667 122.8593 172.8346 -10.1356 33.0247 -149.9456 -12.1634 171.6867 -138.3148 45.5353 170.9188 53.3168 -66.8685 -66.5461 175.8519 55.6666 157.7457 -26.2872 25.0861 -158.9468 5.9282 -172.9527 -178.3585 2.7605 45.0195 -75.7115 164.7217 -130.3309 108.9381 -10.6287 -177.9209 3.355 0.8892 -177.8348 177.3624 -3.27 -1.3656 178.0021 179.1534 -1.8709 2.6157 -178.4086 0.2868 179.7659 179.0021 -1.5188 0.6602 -179.1109 -178.7128 1.5162 174.9853 -0.9851 -4.4905 179.539 -175.4572 0.5088 4.3122 -179.7217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 151 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 6246 LenP2D= 21166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.85D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00347 0.00453 0.00727 0.01127 0.01177 0.01425 0.01497 0.01630 0.01708 0.01854 0.01954 0.01977 0.01985 0.02041 0.02065 0.02100 0.02137 0.02191 0.02382 0.03071 0.04448 0.07110 0.07242 0.07482 0.07549 0.15265 0.15877 0.15994 0.15994 0.15998 0.16000 0.16000 0.16009 0.16011 0.16038 0.16121 0.16163 0.16348 0.18850 0.21992 0.22871 0.22915 0.23340 0.23788 0.24357 0.24993 0.25041 0.25488 0.26875 0.31404 0.33058 0.33129 0.33410 0.33441 0.33482 0.33508 0.33539 0.34242 0.34435 0.34805 0.35092 0.35189 0.35731 0.36515 0.37220 0.38631 0.39299 0.40731 0.41393 0.42092 0.44216 0.44524 0.45621 0.45859 0.46422 0.48964 0.51038 0.89616 RFO step: Lambda=-5.85414092D-08. 1 2 3 0.00094876 0.00000113 0.00000000 0.00000112 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.39474 2.70726 2.70081 2.73719 2.66221 2.79362 2.64098 1.91874 1.91884 2.61396 2.84033 2.67910 2.68002 2.76320 2.05378 2.08153 2.08012 2.09470 2.08911 2.09178 2.08137 2.65637 2.06478 2.65979 2.07080 2.69410 2.07259 2.69283 2.07304 2.10475 1.91312 2.20099 1.86151 2.03929 2.12674 2.11001 2.10708 2.06382 1.91878 2.10438 2.25998 2.07992 2.12132 2.08147 2.16450 2.30246 1.81593 1.91213 2.21332 2.15724 1.89378 1.91391 1.95085 1.89422 1.91085 1.89945 1.94754 1.95774 1.91085 1.88137 1.88674 1.87689 2.09864 2.08126 2.10291 2.10329 2.08630 2.09321 2.11186 2.08342 2.08790 2.10571 2.08709 2.09014 2.10834 2.10990 2.06494 2.86219 -0.97325 0.07612 2.52387 2.67617 -0.49880 -0.88332 2.22489 3.06903 -0.04928 0.30738 -2.81093 -0.07364 3.05872 -2.47865 0.65371 3.01977 0.95348 -1.15457 -0.92748 -2.99377 1.18136 3.10594 -0.03265 0.03805 -3.10054 0.04390 -3.06456 -3.08739 0.08733 0.89735 -1.21575 2.98532 -2.25549 1.91459 -0.16752 3.11538 0.00260 0.00640 -3.10638 -3.13634 -0.02467 -0.02816 3.08351 -3.11186 -0.00211 0.00380 3.11355 0.01638 -3.12722 3.12880 -0.01480 0.02733 -3.13768 -3.08422 0.03396 3.12726 -0.01726 -0.01232 3.12634 3.13410 -0.00457 0.01596 -3.12271 -0.00005 -0.00001 0.00000 -0.00004 0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00004 0.00000 -0.00004 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00003 0.00005 0.00011 -0.00004 0.00006 -0.00003 -0.00003 -0.00003 0.00002 0.00004 0.00000 0.00000 -0.00006 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00007 -0.00015 0.00001 -0.00017 0.00004 0.00002 0.00000 0.00004 0.00002 -0.00003 0.00000 -0.00004 0.00003 0.00001 -0.00004 0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00008 -0.00006 0.00002 0.00003 0.00007 -0.00007 -0.00003 0.00000 0.00002 0.00005 0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00039 -0.00049 0.00037 0.00027 0.00062 0.00062 -0.00026 -0.00026 -0.00034 -0.00036 0.00045 0.00043 -0.00024 -0.00019 -0.00003 0.00002 -0.00011 -0.00010 -0.00010 -0.00027 -0.00026 -0.00026 0.00043 0.00068 -0.00058 -0.00033 0.00001 0.00004 -0.00004 -0.00002 0.00078 0.00083 0.00080 0.00084 0.00089 0.00086 -0.00011 -0.00003 -0.00011 -0.00003 0.00006 0.00002 0.00006 0.00002 0.00019 0.00017 0.00021 0.00019 0.00011 0.00009 0.00003 0.00001 0.00000 -0.00003 0.00004 0.00001 0.00018 -0.00006 0.00020 -0.00004 -0.00024 0.00000 -0.00021 0.00003 -0.00005 0.00000 0.00004 -0.00002 0.00006 0.00005 0.00001 -0.00002 -0.00002 0.00005 -0.00008 0.00000 -0.00008 -0.00002 -0.00004 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00005 -0.00002 0.00000 0.00003 0.00014 0.00005 0.00004 0.00004 -0.00002 -0.00005 0.00009 -0.00004 -0.00002 0.00000 0.00003 -0.00004 0.00002 0.00003 0.00001 -0.00010 0.00009 -0.00004 -0.00012 0.00011 0.00000 0.00007 -0.00003 0.00006 -0.00002 0.00004 -0.00002 -0.00008 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00005 -0.00005 -0.00002 -0.00002 0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00019 0.00008 -0.00001 0.00025 -0.00010 0.00027 -0.00031 0.00006 0.00023 -0.00006 0.00043 0.00014 0.00009 0.00012 -0.00024 -0.00021 -0.00111 -0.00101 -0.00097 -0.00079 -0.00070 -0.00065 0.00086 0.00022 -0.00013 -0.00076 -0.00013 0.00003 -0.00017 -0.00001 0.00205 0.00204 0.00202 0.00210 0.00209 0.00206 0.00043 0.00029 0.00006 -0.00008 -0.00030 -0.00013 0.00007 0.00024 -0.00021 -0.00037 0.00011 -0.00005 -0.00022 -0.00021 -0.00008 -0.00007 -0.00006 0.00020 -0.00023 0.00003 -0.00039 0.00023 -0.00040 0.00022 0.00053 -0.00009 0.00027 -0.00035 -0.00001 0.00003 0.00009 0.00009 0.00002 0.00012 -0.00002 -0.00005 -0.00004 0.00007 -0.00004 0.00000 -0.00008 -0.00009 -0.00006 0.00000 0.00000 -0.00004 0.00000 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00003 -0.00010 -0.00008 -0.00016 0.00003 -0.00002 0.00010 0.00006 0.00004 0.00002 -0.00002 0.00007 -0.00004 -0.00006 0.00004 0.00004 -0.00008 0.00004 0.00006 0.00000 -0.00012 0.00012 -0.00002 -0.00020 0.00006 0.00002 0.00010 0.00004 0.00000 -0.00005 0.00004 0.00000 -0.00002 0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00004 -0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00057 -0.00041 0.00036 0.00052 0.00051 0.00089 -0.00057 -0.00019 -0.00011 -0.00041 0.00087 0.00057 -0.00015 -0.00007 -0.00027 -0.00018 -0.00122 -0.00112 -0.00107 -0.00106 -0.00096 -0.00091 0.00129 0.00090 -0.00070 -0.00109 -0.00012 0.00007 -0.00021 -0.00002 0.00283 0.00287 0.00282 0.00293 0.00297 0.00293 0.00032 0.00026 -0.00005 -0.00010 -0.00024 -0.00011 0.00013 0.00026 -0.00002 -0.00020 0.00032 0.00014 -0.00011 -0.00012 -0.00005 -0.00006 -0.00007 0.00016 -0.00019 0.00003 -0.00021 0.00017 -0.00020 0.00018 0.00030 -0.00009 0.00007 -0.00032 2.39473 2.70729 2.70090 2.73728 2.66223 2.79373 2.64096 1.91869 1.91880 2.61403 2.84029 2.67910 2.67994 2.76311 2.05372 2.08152 2.08012 2.09466 2.08911 2.09175 2.08135 2.65635 2.06477 2.65977 2.07080 2.69408 2.07256 2.69282 2.07301 2.10465 1.91304 2.20084 1.86155 2.03926 2.12683 2.11007 2.10713 2.06384 1.91876 2.10445 2.25994 2.07986 2.12135 2.08150 2.16442 2.30249 1.81599 1.91213 2.21320 2.15735 1.89377 1.91371 1.95091 1.89424 1.91095 1.89948 1.94754 1.95769 1.91088 1.88137 1.88672 1.87693 2.09862 2.08129 2.10291 2.10328 2.08634 2.09318 2.11186 2.08339 2.08794 2.10571 2.08709 2.09015 2.10836 2.10988 2.06495 2.86161 -0.97366 0.07648 2.52439 2.67669 -0.49791 -0.88388 2.22470 3.06892 -0.04970 0.30826 -2.81036 -0.07379 3.05865 -2.47892 0.65352 3.01855 0.95237 -1.15564 -0.92855 -2.99473 1.18045 3.10723 -0.03175 0.03735 -3.10163 0.04378 -3.06449 -3.08760 0.08731 0.90018 -1.21288 2.98815 -2.25256 1.91756 -0.16459 3.11570 0.00286 0.00635 -3.10648 -3.13658 -0.02478 -0.02802 3.08377 -3.11187 -0.00231 0.00413 3.11369 0.01627 -3.12733 3.12875 -0.01486 0.02726 -3.13751 -3.08442 0.03399 3.12705 -0.01709 -0.01252 3.12652 3.13439 -0.00465 0.01602 -3.12302 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000012 0.004705 0.000949 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.853823e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 4 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 7 3 6 7 5 9 15 27 28 8 10 11 12 8 16 17 18 19 20 21 22 13 23 14 24 15 25 15 26 1.2672 1.4326 1.4292 1.4485 1.4088 1.4783 1.3975 1.0154 1.0154 1.3832 1.503 1.4177 1.4182 1.4622 1.0868 1.1015 1.1008 1.1085 1.1055 1.1069 1.1014 1.4057 1.0926 1.4075 1.0958 1.4257 1.0968 1.425 1.097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 6 2 2 5 15 15 27 3 3 8 2 2 11 1 1 2 5 5 7 3 3 3 17 17 18 5 5 5 20 20 21 6 6 13 6 6 14 11 11 15 12 12 15 4 4 13 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 7 5 9 9 27 28 28 8 10 10 11 12 12 2 8 8 7 16 16 17 18 19 18 19 19 20 21 22 21 22 22 13 23 23 14 24 24 15 25 25 15 26 26 13 14 14 120.5935 109.6139 126.1077 106.6568 116.8425 121.8531 120.8947 120.727 118.248 109.9381 120.5722 129.4871 119.1709 121.5426 119.2593 124.017 131.9211 104.0451 109.5571 126.814 123.6005 108.5058 109.6587 111.7753 108.5311 109.4836 108.8303 111.586 112.1703 109.4834 107.7948 108.1025 107.5377 120.2434 119.2477 120.4881 120.5096 119.5363 119.9319 121.0007 119.3711 119.6281 120.6485 119.5816 119.7563 120.7989 120.8883 118.3126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 6 6 7 7 3 3 7 7 3 3 6 6 2 2 9 9 2 2 2 5 5 5 27 27 28 28 3 3 10 10 3 3 3 8 8 8 2 2 12 12 2 2 11 11 1 1 2 2 6 6 23 23 6 6 24 24 11 11 25 25 12 12 26 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 3 3 3 6 6 6 6 7 7 7 7 5 5 5 5 9 9 9 9 9 9 15 15 15 15 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 9 5 9 11 12 11 12 1 8 1 8 8 10 8 10 17 18 19 17 18 19 13 14 13 14 7 16 7 16 20 21 22 20 21 22 13 23 13 23 14 24 14 24 5 16 5 16 15 25 15 25 15 26 15 26 4 14 4 14 4 13 4 163.9914 -55.7631 4.3613 144.6068 153.3335 -28.5792 -50.6104 127.4769 175.8426 -2.8236 17.6117 -161.0545 -4.2192 175.2517 -142.0163 37.4546 173.0202 54.6306 -66.1523 -53.1408 -171.5303 67.6868 177.957 -1.8709 2.1802 -177.6477 2.5151 -175.5866 -176.8947 5.0036 51.4146 -69.6576 171.0465 -129.2299 109.6979 -9.598 178.4984 0.1491 0.3668 -177.9825 -179.6989 -1.4134 -1.6132 176.6723 -178.2963 -0.1208 0.2179 178.3933 0.9383 -179.1763 179.2669 -0.8477 1.5658 -179.7757 -176.7129 1.9456 179.179 -0.9887 -0.7061 179.1262 179.5704 -0.2617 0.9143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13719999999995 AuxInfo=1/0/N:10,9,13,14,11,12,8,5,15,6,7,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:28O1NNNC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s3;s2;s1s2;s5s7;s3;s5;s6;s6;s11;s12;s4s13s14;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.347765 0.000000 3.503216 1.440365 0.000000 6.459110 5.655891 6.472695 0.000000 3.496143 2.295609 1.445743 7.751004 0.000000 2.947061 1.444707 2.459647 4.214906 3.607232 0.000000 1.205766 1.474068 2.362407 6.562830 2.310383 2.547389 0.000000 2.454800 2.325047 2.308334 7.792480 1.363183 3.647138 1.465369 0.000000 4.679660 2.437422 1.489806 6.683461 2.507095 3.127635 3.610165 3.563828 0.000000 4.918420 3.698345 2.534426 8.965315 1.476903 4.936370 3.759624 2.565088 3.044637 0.000000 2.964320 2.427840 3.716372 3.720750 4.713965 1.410752 3.098846 4.465010 4.270976 6.120509 0.000000 4.173690 2.505042 2.882551 3.723182 4.181180 1.403800 3.669270 4.511683 3.345628 5.288614 2.442099 0.000000 4.193773 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13240 0.85928 0.96980 0.82965 1.23403 1.10164 1.08938 0.37422 0.24087 0.37866 1.15942 0.83067 0.83506 0.81835 0.93071 0.88891 1.18127 0.12321 0.08087 0.43502 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0.82711 0.91142 0.82656 -0.07333 -0.08873 0.11388 0.51546 0.20171 0.51240 0.25396 0.50819 0.22747 0.51160 0.24850 0.50716 0.25034 0.50823 0.24913 0.50726 0.24122 0.51011 0.21546 0.51594 0.22714 0.51868 0.25255 0.51937 0.25385 0.50628 0.21184 0.50584 0.20954 -0.3047 -4.4360 0.1274 4.4483 -59.6245 -91.0346 -89.0711 9.5676 6.0986 -3.4000 20.2856 -11.1246 -9.1610 9.5676 6.0986 -3.4000 44.5241 -18.7752 -0.0033 7.7139 10.2949 41.2766 -3.5287 3.7979 -3.4325 -19.7458 -2918.7758 -956.9704 -267.8819 60.8672 159.1263 -4.3462 -34.2851 32.4581 -8.4648 -702.6864 -660.9233 -181.4411 -52.2428 15.4532 -13.4171 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13719999999995 AuxInfo=1/0/N:10,9,13,14,11,12,8,5,15,6,7,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:28O1NNNC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s3;s2;s1s2;s5s7;s3;s5;s6;s6;s11;s12;s4s13s14;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.399517 0.000000 3.565470 1.432620 0.000000 6.541241 5.680516 6.546875 0.000000 3.567703 2.279054 1.408783 7.806877 0.000000 3.020332 1.429205 2.485791 4.251642 3.619447 0.000000 1.267241 1.448458 2.354477 6.620053 2.324991 2.565258 0.000000 2.493987 2.294368 2.286279 7.861888 1.383247 3.666436 1.462221 0.000000 4.777587 2.480005 1.478318 6.617500 2.523545 3.069575 3.636609 3.594526 0.000000 5.011957 3.711490 2.529380 9.047572 1.503037 4.972754 3.799537 2.610876 3.065010 0.000000 3.077869 2.455153 3.728324 3.740989 4.729786 1.417720 3.147507 4.497674 4.198268 6.149241 0.000000 4.240486 2.484876 2.962295 3.740097 4.229861 1.418204 3.701387 4.566883 3.288470 5.371694 2.446766 0.000000 4.310379 3.745336 4.903344 2.454788 6.016057 2.448144 4.495368 5.848618 5.199594 7.396702 1.405688 2.818998 0.000000 5.216124 3.768950 4.349729 2.455286 5.634468 2.453397 4.907658 5.908996 4.489009 6.764928 2.826011 1.407501 2.447469 0.000000 5.265513 4.283013 5.178342 1.397548 6.420822 2.854111 5.252477 6.474139 5.340178 7.686794 2.464305 2.460993 1.425656 1.424982 0.000000 2.910559 3.342151 3.336668 8.805232 2.212733 4.674277 2.253472 1.086814 4.601699 3.005575 5.396993 5.586872 6.746170 6.907508 7.431550 0.000000 5.627672 3.391211 2.105328 7.444944 2.763257 4.038027 4.413733 4.060061 1.101496 2.743173 5.249266 4.032893 6.207861 5.211680 6.212011 4.961811 0.000000 5.104742 2.720675 2.119424 5.728736 3.417488 2.754353 4.097832 4.360906 1.100753 4.069488 3.839208 2.636792 4.596870 3.641452 4.533025 5.421899 1.787636 0.000000 4.894458 2.839530 2.151723 7.009419 2.913567 3.494536 3.834461 3.814093 1.108468 3.420030 4.343063 4.005578 5.397891 5.119795 5.747210 4.755658 1.804570 1.796665 0.000000 5.651540 4.122693 2.805365 9.037198 2.168844 5.200805 4.424273 3.371204 3.194848 1.105509 6.504470 5.305783 7.639982 6.650244 7.727700 3.824118 2.600702 4.042142 3.812267 0.000000 5.575184 4.144154 2.934767 9.399859 2.177170 5.374312 4.364570 3.281795 2.985950 1.106925 6.473843 5.822455 7.720782 7.180362 8.051489 3.694426 2.562238 4.058699 3.047408 1.787565 0.000000 5.248664 4.411444 3.424889 9.890972 2.139285 5.746889 4.155343 2.755799 4.129430 1.101415 6.856927 6.229805 8.150980 7.634023 8.516557 2.727632 3.842037 5.136246 4.405144 1.786601 1.781336 0.000000 2.606637 2.664521 4.023949 4.626349 4.789350 2.171972 2.935111 4.326171 4.575982 6.238841 1.092633 3.433932 2.174469 3.918477 3.455471 5.106028 5.655882 4.429815 4.510249 6.763244 6.511917 6.841753 0.000000 4.673225 2.719117 2.678134 4.624469 3.879542 2.178160 3.916241 4.454183 2.998521 4.809034 3.438438 1.095819 3.913915 2.172802 3.451879 5.455285 3.480965 2.438081 3.937549 4.552566 5.323303 5.685424 4.336409 0.000000 4.795123 4.619230 5.852657 2.694829 6.895530 3.437706 5.191025 6.602755 6.137711 8.307444 2.165910 3.915652 1.096766 3.444364 2.186640 7.432063 7.178799 5.567116 6.210343 8.624269 8.595697 9.021980 2.498051 5.010302 0.000000 6.191108 4.651981 5.012135 2.698273 6.293798 3.443570 5.816040 6.695692 5.041183 7.284339 3.922961 2.170010 3.445533 1.097005 2.187619 7.689043 5.592857 4.121218 5.776107 7.012478 7.715682 8.175354 5.015352 2.496046 4.357365 0.000000 7.290126 6.268226 6.987392 1.015353 8.276065 4.853290 7.278232 8.438095 6.994406 9.432425 4.566427 4.072674 3.377552 2.673860 2.107437 9.397886 7.717399 6.040171 7.484769 9.307145 9.804791 10.301998 5.520608 4.786152 3.706753 2.484980 0.000000 6.851519 6.254983 7.240991 1.015406 8.461991 4.848416 7.082203 8.404342 7.334861 9.761390 4.067958 4.561921 2.669905 3.376638 2.105787 9.310033 8.223956 6.486422 7.621344 9.830515 10.090561 10.576985 4.783504 5.515958 2.477537 3.709794 1.742959 0.000000 1.3535374 0.3493068 0.2951539 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 6235 LenP2D= 21090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.14D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -665.218308926079 -665.045829462646 0.172479463434 -665.418222985123 -0.372393522478 -665.488741286929 -0.070518301806 -665.542772691388 -0.054031404458 -665.549102907693 -0.006330216305 -665.550047653041 -0.000944745348 -665.550150065131 -0.000102412091 -665.550156911954 -0.000006846822 -665.550155276768 0.000001635186 -665.550155207653 0.000000069115 -665.550155522612 -0.000000314958 -665.550155609800 -0.000000087189 -665.550155665296 -0.000000055496 -665.550155667493 -0.000000002196 -665.550155667523 -0.000000000031 -665.550155667557 -0.000000000034 -665.550155668 17 6.628022835578e+02 -3.469775734350e+03 1.181981586285e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.19876587e-01 -1.74526796e+00 5.01044726e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.031781563 0.076941436 0.009627742 0.002460863 -0.005043823 0.018283586 -0.019887003 0.005570006 -0.013422137 -0.009252806 0.004425211 0.005244318 0.019962494 -0.010557207 0.006933356 -0.014434798 0.008363531 -0.009565650 -0.027977830 -0.068339987 -0.016041159 0.012186586 0.008400126 -0.003416642 0.005847255 -0.008163127 0.002548277 -0.012054735 -0.009255468 0.001558768 -0.006779768 0.006480925 -0.003708717 -0.008403008 -0.005164774 0.002446692 0.004435542 -0.000072163 0.001508691 0.003303310 0.000002077 0.000070522 0.018914643 -0.003730421 -0.003430716 -0.009067092 0.003932794 0.003137766 -0.000689471 -0.000389544 -0.000109293 -0.002272243 0.001161197 0.003139320 -0.002809503 0.004172153 -0.001274349 0.001522307 -0.001956416 0.000428640 -0.001427033 -0.002041402 -0.003280334 0.001455166 0.002155327 -0.000715323 -0.000165818 -0.002131649 -0.000094564 -0.003312365 -0.001084796 0.000792933 0.004102350 0.003536542 -0.002008614 0.003262414 -0.004923082 0.002670707 0.003484120 -0.010948934 0.004773429 0.005814859 0.008661470 -0.006097250 0.076941436 0.014029963 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -665.563823522554 -665.563839074949 -0.000015552395 -665.563838956299 0.000000118650 -665.563839212845 -0.000000256546 -665.563839234324 -0.000000021479 -665.563839243448 -0.000000009124 -665.563839244285 -0.000000000836 -665.563839244319 -0.000000000034 -665.563839244318 0.000000000001 -665.563839244 9 6.623141081976e+02 -3.457032963849e+03 1.175916652136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.706984 -14.069317 -14.054088 -14.006138 -9.977351 -9.954133 -9.947838 -9.942226 -9.935253 -9.913968 -9.904093 -9.899640 -9.897344 -9.896295 -9.890611 -0.964486 -0.902341 -0.838174 -0.800052 -0.749254 -0.733795 -0.680092 -0.672510 -0.636649 -0.626362 -0.563840 -0.557497 -0.533121 -0.500123 -0.476240 -0.472786 -0.466141 -0.435724 -0.423157 -0.393489 -0.391059 -0.388084 -0.385529 -0.378414 -0.370491 -0.363558 -0.359492 -0.350715 -0.341817 -0.332648 -0.324658 -0.301016 -0.281683 -0.273833 -0.225954 -0.220652 -0.186809 -0.177242 -0.155473 -0.043431 -0.031467 -0.009475 0.050091 0.058287 0.065973 0.076616 0.091020 0.098537 0.107212 0.108046 0.111718 0.124308 0.140035 0.142195 0.144928 0.153544 0.162380 0.162657 0.169390 0.173088 0.190616 0.193242 0.210872 0.213962 0.226564 0.230671 0.236709 0.240519 0.262831 0.273496 0.278773 0.289888 0.291946 0.305520 0.310342 0.326928 0.340294 0.346230 0.353162 0.355927 0.359033 0.375113 0.384307 0.391051 0.397725 0.402118 0.406824 0.420813 0.423730 0.436763 0.439490 0.449757 0.456982 0.460722 0.469765 0.484831 0.490743 0.496409 0.519170 0.532032 0.544522 0.574638 0.606662 0.620283 0.642754 0.652177 0.656490 0.678176 0.689828 0.726819 0.733641 0.744216 0.773057 0.809207 0.814825 0.852477 0.861550 0.873581 0.873697 0.905320 0.937363 0.946353 0.956703 0.968575 0.974397 0.990124 1.018736 1.039895 1.047420 1.055959 1.068800 1.090932 1.108102 1.122787 1.145397 1.176728 1.205587 1.222164 1.287471 1.313420 1.354968 1.395343 1.447185 1.481666 1.557492 1.719794 22.294697 22.373565 22.499753 22.543510 22.549288 22.584276 22.613285 22.635511 22.707928 22.713490 22.780682 31.479890 31.498711 31.549089 41.593735 29.117765 22.047248 22.045375 22.047191 15.957613 15.956633 15.957955 15.956975 15.956345 15.956047 15.954926 15.955215 15.954704 15.955088 15.953551 1.911321 2.573376 1.842190 1.871117 1.674296 1.618583 1.529428 1.599606 1.705284 1.730920 1.415809 1.673478 1.538731 1.518781 1.434148 1.327960 1.525552 1.346493 1.198887 1.243048 1.414414 1.179325 1.221280 1.290418 1.185024 1.260554 1.334002 1.347786 1.523611 1.202212 2.276563 1.369862 1.530578 1.461297 1.435914 1.173552 2.161772 1.941263 1.795988 1.804845 1.395534 1.710526 1.964296 1.316726 2.089939 1.308935 1.575991 1.393284 1.204122 1.210280 1.671068 0.996101 1.013518 1.204923 1.460718 1.304749 1.457777 1.333514 1.524363 1.426332 1.588125 1.580745 1.330113 1.432796 1.130203 1.308804 1.736178 1.668184 1.552234 1.428602 1.562638 1.408464 1.651885 1.404441 1.267544 2.042315 1.643238 1.591196 1.740853 1.969408 1.852451 1.720077 1.617197 1.866634 1.981252 1.866385 1.806562 2.072122 1.743382 1.957395 2.210371 2.297080 2.107170 2.559605 1.786624 2.016848 1.999985 2.105524 2.828247 2.156549 1.819893 2.672422 2.071485 2.555548 3.166479 1.974520 2.673589 2.241750 2.326697 2.290017 2.223583 2.402319 2.264624 2.760306 2.589542 2.746450 2.956547 2.588863 2.639560 3.155567 2.837223 2.961467 3.002506 2.833575 2.912558 2.973803 2.966676 2.794135 2.684144 2.957550 2.636531 2.724729 2.658134 2.589861 2.584022 2.558026 2.701280 2.651985 2.624301 2.837674 2.798748 3.628670 3.525514 3.443972 4.154255 5.194052 57.409570 57.409643 57.404467 57.399192 57.405372 57.407627 57.387590 57.391156 57.389929 57.397885 57.381833 80.082915 80.071166 80.059744 105.843894 6.623141081976D+02 PT1702.100S 2018-04-10T03:20:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.209934 -0.283500 -0.158959 -0.638125 0.466174 0.416164 0.162558 -0.547809 -0.643402 -0.794976 -0.345197 -0.354425 -0.393260 -0.384181 0.398115 0.282828 0.233643 0.264338 0.239900 0.242492 0.242640 0.251523 0.274436 0.256916 0.228768 0.226784 0.281877 0.284612 0.00000 -9.95413 -9.94784 -9.94223 -9.93525 -9.91397 -9.90409 -9.89964 -9.89734 -9.89630 -9.89061 -0.96449 -0.90234 -0.83817 -0.80005 -0.74925 -0.73379 -0.68009 -0.67251 -0.63665 -0.62636 -0.56384 -0.55750 -0.53312 -0.50012 -0.47624 -0.47279 -0.46614 -0.43572 -0.42316 -0.39349 -0.39106 -0.38808 -0.38553 -0.37841 -0.37049 -0.36356 -0.35949 -0.35071 -0.34182 -0.33265 -0.32466 -0.30102 -0.28168 -0.27383 -0.22595 -0.22065 -0.18681 -0.17724 -0.15547 -0.04343 -0.03147 -0.00948 0.05009 0.05829 0.06597 0.07662 0.09102 0.09854 0.10721 0.10805 0.11172 0.12431 0.14003 0.14219 0.14493 0.15354 0.16238 0.16266 0.16939 0.17309 0.19062 0.19324 0.21087 0.21396 0.22656 0.23067 0.23671 0.24052 0.26283 0.27350 0.27877 0.28989 0.29195 0.30552 0.31034 0.32693 0.34029 0.34623 0.35316 0.35593 0.35903 0.37511 0.38431 0.39105 0.39773 0.40212 0.40682 0.42081 0.42373 0.43676 0.43949 0.44976 0.45698 0.46072 0.46976 0.48483 0.49074 0.49641 0.51917 0.53203 0.54452 0.57464 0.60666 0.62028 0.64275 0.65218 0.65649 0.67818 0.68983 0.72682 0.73364 0.74422 0.77306 0.80921 0.81482 0.85248 0.86155 0.87358 0.87370 0.90532 0.93736 0.94635 0.95670 0.96858 0.97440 0.99012 1.01874 1.03990 1.04742 1.05596 1.06880 1.09093 1.10810 1.12279 1.14540 1.17673 1.20559 1.22216 1.28747 1.31342 1.35497 1.39534 1.44718 1.48167 1.55749 1.71979 22.29470 22.37357 22.49975 22.54351 22.54929 22.58428 22.61328 22.63551 22.70793 22.71349 22.78068 31.47989 31.49871 31.54909 41.59374 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.70698 -14.06932 -14.05409 -14.00614 -9.97735 -9.95413 -9.94784 -9.94223 -9.93525 -9.91397 -9.90409 -9.89964 -9.89734 -9.89630 -9.89061 -0.96449 -0.90234 -0.83817 -0.80005 -0.74925 -0.73379 -0.68009 -0.67251 -0.63665 -0.62636 -0.56384 -0.55750 -0.53312 -0.50012 -0.47624 -0.47279 -0.46614 -0.43572 -0.42316 -0.39349 -0.39106 -0.38808 -0.38553 -0.37841 -0.37049 -0.36356 -0.35949 -0.35071 -0.34182 -0.33265 -0.32466 -0.30102 -0.28168 -0.27383 -0.22595 -0.22065 -0.18681 -0.17724 -0.15547 -0.04343 -0.03147 -0.00948 0.05009 0.05829 0.06597 0.07662 0.09102 0.09854 0.10721 0.10805 0.11172 0.12431 0.14003 0.14219 0.14493 0.15354 0.16238 0.16266 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6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13251 0.85920 0.97204 0.85656 1.24064 1.05089 1.08835 0.40449 0.26186 0.40250 1.15928 0.83087 0.82519 0.77574 0.93991 0.89921 1.19959 0.12292 0.08967 0.43748 1.15933 0.83088 0.83488 0.76288 0.94223 0.95760 1.11892 0.09902 0.11888 0.30427 1.15902 0.83143 0.80941 0.75626 0.94668 1.04038 1.16969 0.19474 0.30431 0.48722 1.17443 0.81415 0.77088 0.28008 0.82297 0.92278 0.80801 -0.15055 -0.07233 0.19361 1.17430 0.81417 0.75656 0.31848 0.79697 0.92918 0.87348 -0.14026 -0.05856 0.08074 1.17453 0.81411 0.79031 0.20357 0.88894 0.83121 0.77683 0.09460 0.09377 0.16551 1.17426 0.81419 0.74053 0.56110 0.90928 0.89769 0.85096 0.21979 0.08175 0.28303 1.17424 0.81436 0.73404 0.72297 0.97538 0.85701 0.86052 0.21787 0.14059 0.15891 1.17417 0.81437 0.72383 0.71033 0.89386 0.91662 0.93195 0.18915 0.20925 0.21649 1.17438 0.81406 0.75463 0.54925 0.91877 0.90152 0.79371 0.05282 0.17634 0.22450 1.17436 0.81408 0.75008 0.53277 0.92609 0.88965 0.80546 0.07962 0.17937 0.21045 1.17432 0.81415 0.74393 0.54533 0.92092 0.88021 0.83279 0.15894 0.11873 0.22165 1.17431 0.81417 0.74274 0.54355 0.91020 0.88588 0.83870 0.11805 0.15226 0.23160 1.17444 0.81413 0.76847 0.31499 0.82719 0.90607 0.82352 -0.07165 -0.14516 0.08068 0.51005 0.21658 0.51173 0.24712 0.51019 0.21887 0.50893 0.25121 0.50658 0.25402 0.50698 0.25328 0.50791 0.24047 0.51063 0.21464 0.51453 0.23450 0.51489 0.26675 0.51533 0.26831 0.49607 0.20109 0.49561 0.19885 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.269025 -0.279856 -0.128886 -0.699156 0.435966 0.454946 0.166623 -0.532599 -0.655874 -0.779998 -0.359991 -0.361935 -0.410974 -0.411470 0.507331 0.273371 0.241153 0.270941 0.239860 0.239400 0.239745 0.251626 0.274735 0.250969 0.218357 0.216360 0.302841 0.305540 0.00000 4.24359642e-01 -2.34784485e+00 -5.47651747e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0786 -5.9676 -1.3920 6.2220 -54.2068 -92.6494 -90.1365 7.3377 1.6148 -4.6878 24.7907 -13.6518 -11.1389 7.3377 1.6148 -4.6878 92.8369 -31.6254 -9.7518 15.2103 -12.2556 7.3063 -3.1914 1.7003 -9.5557 -18.7639 -2714.4509 -994.6476 -263.1245 -40.0242 13.5351 8.1393 -51.2788 35.9334 -19.1076 -700.8366 -689.7105 -187.2980 -54.3466 20.9270 -7.8921 0 -665.5638392 5.537E-9 2.334E-5 18.4313086,-10.1497808,-8.2815278,5.4553675,1.2005807,-3.4852628 C01 [X(C11H13N3O1)] 0.4243596 -2.3478449 -0.5476517 @ -0.000015611 -0.000039160 -0.000023261 -0.000031610 0.000038593 0.000008126 0.000058025 0.000021726 -0.000021419 0.000011443 -0.000021487 -0.000015829 -0.000062289 -0.000063639 -0.000026487 0.000032586 -0.000033990 0.000026022 0.000024681 -0.000022879 0.000035730 -0.000000319 0.000083906 0.000014432 -0.000028407 -0.000012533 -0.000024516 0.000029357 0.000037164 0.000004111 0.000017202 -0.000004512 -0.000014487 -0.000014419 0.000042817 -0.000026787 0.000002152 -0.000006523 -0.000011490 -0.000002368 -0.000020651 0.000016427 -0.000019766 0.000029877 0.000024298 0.000013591 -0.000029006 -0.000005583 0.000003176 0.000001550 0.000013424 0.000006761 0.000008710 0.000002320 0.000007337 -0.000013207 0.000006516 -0.000020995 0.000013056 0.000015954 0.000015248 -0.000007537 0.000007933 -0.000003883 -0.000003080 -0.000012934 0.000000986 0.000002227 0.000006480 0.000005571 -0.000006082 0.000001831 -0.000010395 -0.000009598 0.000002824 -0.000007575 0.000012042 -0.000008534 -0.000004202 0.000020207 -0.000008285 -0.000006279 -0.000017991 0.000013184 190.13719999999995 AuxInfo=1/0/N:10,9,13,14,11,12,8,5,15,6,7,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:28O1NNNC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s3;s2;s1s2;s5s7;s3;s5;s6;s6;s11;s12;s4s13s14;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000292374 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H13N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13719999999995 0 1 AuxInfo=1/0/N:10,9,13,14,11,12,8,5,15,6,7,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:28O1NNNC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s3;s2;s1s2;s5s7;s3;s5;s6;s6;s11;s12;s4s13s14;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12927.inp" -scrdir="/scratch/" chk=000292374-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292374 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000035 0.016459 0.004079 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.622401e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 953.2383914199 176 412 176 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13719999999995 AuxInfo=1/0/N:10,9,13,14,11,12,8,5,15,6,7,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:28O1NNNC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s3;s2;s1s2;s5s7;s3;s5;s6;s6;s11;s12;s4s13s14;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.399517 0.000000 3.565470 1.432620 0.000000 6.541242 5.680516 6.546875 0.000000 3.567703 2.279054 1.408783 7.806877 0.000000 3.020332 1.429204 2.485791 4.251643 3.619447 0.000000 1.267242 1.448458 2.354476 6.620053 2.324990 2.565258 0.000000 2.493987 2.294368 2.286279 7.861889 1.383247 3.666436 1.462220 0.000000 4.777588 2.480005 1.478318 6.617500 2.523546 3.069575 3.636609 3.594527 0.000000 5.011957 3.711491 2.529379 9.047572 1.503037 4.972753 3.799536 2.610876 3.065010 0.000000 3.077869 2.455152 3.728324 3.740990 4.729786 1.417719 3.147507 4.497674 4.198268 6.149241 0.000000 4.240486 2.484876 2.962295 3.740097 4.229861 1.418205 3.701387 4.566883 3.288469 5.371694 2.446765 0.000000 4.310379 3.745335 4.903344 2.454789 6.016057 2.448143 4.495368 5.848618 5.199594 7.396701 1.405688 2.818998 0.000000 5.216124 3.768949 4.349729 2.455286 5.634467 2.453397 4.907657 5.908996 4.489008 6.764927 2.826010 1.407500 2.447469 0.000000 5.265513 4.283012 5.178341 1.397549 6.420822 2.854111 5.252476 6.474138 5.340178 7.686794 2.464304 2.460992 1.425656 1.424982 0.000000 2.910558 3.342151 3.336668 8.805232 2.212732 4.674276 2.253471 1.086814 4.601699 3.005575 5.396992 5.586872 6.746170 6.907507 7.431549 0.000000 5.627672 3.391211 2.105328 7.444944 2.763257 4.038027 4.413732 4.060061 1.101495 2.743173 5.249265 4.032893 6.207860 5.211679 6.212010 4.961811 0.000000 5.104742 2.720675 2.119424 5.728736 3.417488 2.754353 4.097832 4.360906 1.100753 4.069488 3.839208 2.636792 4.596870 3.641451 4.533024 5.421898 1.787636 0.000000 4.894458 2.839531 2.151723 7.009419 2.913567 3.494536 3.834461 3.814093 1.108468 3.420029 4.343063 4.005578 5.397891 5.119795 5.747209 4.755657 1.804570 1.796665 0.000000 5.651540 4.122693 2.805364 9.037198 2.168844 5.200805 4.424273 3.371205 3.194847 1.105510 6.504469 5.305783 7.639982 6.650244 7.727699 3.824119 2.600701 4.042142 3.812267 0.000000 5.575184 4.144155 2.934766 9.399859 2.177170 5.374311 4.364569 3.281795 2.985950 1.106925 6.473843 5.822454 7.720782 7.180361 8.051489 3.694426 2.562238 4.058699 3.047407 1.787565 0.000000 5.248664 4.411444 3.424888 9.890972 2.139285 5.746888 4.155343 2.755800 4.129429 1.101416 6.856926 6.229805 8.150979 7.634022 8.516556 2.727632 3.842037 5.136246 4.405144 1.786601 1.781337 0.000000 2.606638 2.664521 4.023949 4.626349 4.789351 2.171972 2.935111 4.326171 4.575983 6.238841 1.092634 3.433932 2.174469 3.918477 3.455471 5.106029 5.655882 4.429815 4.510250 6.763244 6.511917 6.841753 0.000000 4.673225 2.719116 2.678134 4.624469 3.879542 2.178161 3.916240 4.454182 2.998521 4.809033 3.438438 1.095819 3.913915 2.172803 3.451879 5.455285 3.480964 2.438081 3.937549 4.552566 5.323303 5.685423 4.336409 0.000000 4.795123 4.619229 5.852657 2.694829 6.895530 3.437706 5.191025 6.602755 6.137711 8.307444 2.165910 3.915652 1.096766 3.444364 2.186639 7.432062 7.178799 5.567115 6.210342 8.624269 8.595696 9.021979 2.498051 5.010301 0.000000 6.191107 4.651981 5.012135 2.698273 6.293798 3.443570 5.816039 6.695692 5.041183 7.284339 3.922960 2.170010 3.445532 1.097006 2.187619 7.689042 5.592857 4.121218 5.776107 7.012477 7.715682 8.175353 5.015352 2.496047 4.357364 0.000000 7.290126 6.268225 6.987392 1.015352 8.276065 4.853290 7.278232 8.438095 6.994406 9.432424 4.566427 4.072674 3.377552 2.673860 2.107437 9.397885 7.717398 6.040171 7.484769 9.307144 9.804790 10.301997 5.520608 4.786152 3.706753 2.484980 0.000000 6.851518 6.254982 7.240991 1.015406 8.461991 4.848416 7.082203 8.404342 7.334861 9.761390 4.067958 4.561921 2.669905 3.376638 2.105787 9.310033 8.223955 6.486421 7.621343 9.830515 10.090560 10.576984 4.783504 5.515958 2.477537 3.709794 1.742960 0.000000 C11H13N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13719999999995 AuxInfo=1/0/N:10,9,13,14,11,12,8,5,15,6,7,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:28O1NNNC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s3;s2;s1s2;s5s7;s3;s5;s6;s6;s11;s12;s4s13s14;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3535374 0.3493069 0.2951539 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 6235 LenP2D= 21090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.14D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 173 173 173 173 174 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -665.219405792202 -664.593592530239 0.625813261963 -665.267877205931 -0.674284675692 -665.554090051769 -0.286212845838 -665.558011607378 -0.003921555609 -665.562958319850 -0.004946712472 -665.563725945161 -0.000767625311 -665.563839727227 -0.000113782066 -665.563856225909 -0.000016498682 -665.563854874596 0.000001351313 -665.563854808938 0.000000065658 -665.563855279946 -0.000000471008 -665.563855302876 -0.000000022930 -665.563855323960 -0.000000021084 -665.563855325792 -0.000000001831 -665.563855325918 -0.000000000126 -665.563855325941 -0.000000000024 -665.563855325940 0.000000000002 -665.563855326 18 6.623140172907e+02 -3.457032872354e+03 1.175916608318e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094524. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.57D-15 1.15D-09 XBig12= 4.83D+02 1.29D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.57D-15 1.15D-09 XBig12= 1.84D+02 2.28D+00. 84 vectors produced by pass 2 Test12= 7.57D-15 1.15D-09 XBig12= 7.42D-01 9.54D-02. 84 vectors produced by pass 3 Test12= 7.57D-15 1.15D-09 XBig12= 4.70D-04 2.41D-03. 59 vectors produced by pass 4 Test12= 7.57D-15 1.15D-09 XBig12= 4.93D-08 1.69D-05. 6 vectors produced by pass 5 Test12= 7.57D-15 1.15D-09 XBig12= 2.76D-12 1.99D-07. 2 vectors produced by pass 6 Test12= 7.57D-15 1.15D-09 XBig12= 8.16D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 403 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.574 2.873 144.495 -3.594 9.006 84.401 385.229 13.241 335.568 -7.783 29.772 144.741 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1414.300S 2018-04-10T03:26:14.000+02:00 -18.70698 -14.06932 -14.05408 -14.00614 -9.97735 -9.95414 -9.94784 -9.94222 -9.93526 -9.91397 -9.90410 -9.89965 -9.89735 -9.89630 -9.89061 -0.96448 -0.90234 -0.83818 -0.80005 -0.74925 -0.73379 -0.68009 -0.67251 -0.63665 -0.62636 -0.56384 -0.55750 -0.53312 -0.50012 -0.47624 -0.47279 -0.46614 -0.43572 -0.42316 -0.39349 -0.39106 -0.38808 -0.38553 -0.37842 -0.37049 -0.36356 -0.35949 -0.35072 -0.34182 -0.33265 -0.32466 -0.30102 -0.28169 -0.27384 -0.22596 -0.22065 -0.18681 -0.17724 -0.15547 -0.04343 -0.03147 -0.00948 0.05009 0.05828 0.06596 0.07662 0.09102 0.09853 0.10721 0.10805 0.11171 0.12431 0.14004 0.14219 0.14493 0.15355 0.16238 0.16265 0.16939 0.17309 0.19062 0.19325 0.21087 0.21396 0.22656 0.23067 0.23671 0.24051 0.26283 0.27351 0.27877 0.28987 0.29194 0.30551 0.31033 0.32693 0.34030 0.34623 0.35317 0.35593 0.35900 0.37512 0.38431 0.39106 0.39772 0.40211 0.40683 0.42077 0.42370 0.43676 0.43946 0.44975 0.45697 0.46071 0.46975 0.48482 0.49074 0.49639 0.51917 0.53204 0.54449 0.57465 0.60667 0.62027 0.64275 0.65221 0.65648 0.67818 0.68984 0.72680 0.73362 0.74420 0.77304 0.80921 0.81483 0.85248 0.86154 0.87357 0.87371 0.90531 0.93737 0.94635 0.95670 0.96859 0.97441 0.99012 1.01875 1.03991 1.04742 1.05594 1.06880 1.09092 1.10811 1.12279 1.14540 1.17673 1.20556 1.22217 1.28748 1.31344 1.35498 1.39533 1.44719 1.48166 1.55748 1.71982 22.29469 22.37357 22.49975 22.54351 22.54929 22.58427 22.61328 22.63551 22.70793 22.71349 22.78068 31.47989 31.49871 31.54910 41.59373 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.269035 -0.279803 -0.128899 -0.699145 0.435893 0.454939 0.166635 -0.532615 -0.655820 -0.779973 -0.359966 -0.361949 -0.410963 -0.411508 0.507334 0.273352 0.241147 0.270939 0.239846 0.239408 0.239752 0.251622 0.274717 0.250984 0.218352 0.216378 0.302841 0.305539 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N N C C C C C C C C C C C -0.269035 -0.279803 -0.128899 -0.090766 0.435893 0.454939 0.166635 -0.259263 0.096111 -0.049192 -0.085249 -0.110965 -0.192611 -0.195130 0.507334 0.00000 -3.69274042e-01 -2.38731893e+00 3.95498148e-01 2.25573519e+02 2.87297497e+00 1.44494805e+02 -3.59444587e+00 9.00628240e+00 8.44009371e+01 -4.6191 -0.0008 -0.0008 -0.0007 6.5543 8.6009 51.6695 62.4967 80.2029 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.6279 62.4662 80.2008 136.4113 151.2286 171.8745 174.2850 198.7233 247.8296 272.8506 293.4280 333.2917 344.4729 357.4806 361.2934 387.0931 412.2061 433.0135 510.6482 560.5867 580.2953 594.9497 603.0947 636.9074 667.1312 691.4928 715.4927 796.2476 808.8074 811.8377 824.3288 838.4817 933.8186 946.9553 974.8004 987.8378 1006.8325 1016.2988 1035.9353 1047.0732 1091.8075 1130.5785 1133.1695 1166.8007 1186.4081 1210.6089 1213.1342 1298.9790 1311.9840 1343.6701 1378.0673 1391.4043 1405.0084 1436.2455 1443.0203 1458.0719 1470.0528 1478.9372 1496.4157 1516.6627 1579.3049 1591.9664 1632.9490 1639.9912 1646.2227 2967.7254 2979.4197 3056.7805 3078.8599 3106.8835 3118.2248 3120.5585 3126.8709 3147.8674 3184.2575 3242.7952 3568.6125 3708.8634 3.9794 4.4370 4.2670 2.4412 1.2194 2.5408 1.8075 2.1113 5.3276 3.4384 2.9759 1.3014 3.8629 1.1995 2.9730 3.7886 2.8268 4.6004 2.6351 4.2889 5.2858 4.3638 5.6242 6.3460 4.5572 3.7986 3.7063 1.4403 1.2726 3.4751 2.2212 3.7306 1.3406 1.3452 5.1775 1.6852 2.3200 1.5283 2.2416 1.5918 2.1115 1.2547 1.6837 1.6643 1.1516 4.5014 2.7021 2.4149 1.3713 6.6030 3.9577 3.0440 1.4123 1.3956 2.5365 1.0579 1.0562 1.1366 1.1061 3.1302 7.1309 6.8494 2.0659 6.4369 2.0952 1.0435 1.0394 1.0970 1.0898 1.0973 1.0882 1.1008 1.0900 1.0956 1.0949 1.0989 1.0448 1.1040 0.0062 0.0102 0.0162 0.0268 0.0164 0.0442 0.0323 0.0491 0.1928 0.1508 0.1510 0.0852 0.2701 0.0903 0.2286 0.3345 0.2830 0.5082 0.4048 0.7941 1.0487 0.9101 1.2053 1.5167 1.1950 1.0702 1.1179 0.5380 0.4905 1.3494 0.8893 1.5453 0.6888 0.7107 2.8987 0.9689 1.3856 0.9300 1.4174 1.0282 1.4830 0.9449 1.2738 1.3350 0.9550 3.8869 2.3430 2.4008 1.3907 7.0238 4.4283 3.4722 1.6426 1.6961 3.1119 1.3251 1.3448 1.4648 1.4593 4.2423 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